NP-MRD: Showing NP-Card for n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid (NP0278643)

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Record Information

Version

2.0

Created at

2022-09-09 03:44:45 UTC

Updated at

2022-09-09 03:44:45 UTC

NP-MRD ID

NP0278643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid

Description

Bathymodiolamide A belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid is found in Bathymodiolus thermophilus. Based on a literature review very few articles have been published on Bathymodiolamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205442D          

 57 56  0  0  1  0            999 V2000
   12.1836   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    9.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4704    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    9.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8993   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   10.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

146145  0  0  0  0  0  0  0  0999 V2000
    0.0789    2.7539    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    3.4325    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    2.3828    2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    1.5777    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.2892    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.5403    2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -1.1339    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.4066    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -3.3980    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -4.2286    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -5.5283    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -6.3538    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -7.1004    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -6.2638    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -5.4718    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -4.6405    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -5.2145    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -3.3044    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.2840    0.5331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -1.7424   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3793   -0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.8505   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -0.6877   -3.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.4659   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.1984   -3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    0.5138   -3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.2016   -4.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.5410   -5.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    3.3146   -6.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.7293   -7.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    2.5049   -7.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    1.8966   -9.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    2.8288  -10.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    2.5406  -11.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.3341  -12.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    0.0092  -12.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.0890  -12.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -2.4303  -12.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -1.1224    1.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9775   -0.1007    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.1504    2.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6154   -2.3075    3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -3.5245    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.0965    3.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.2718    4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -0.7566    5.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    1.6343    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.6726    5.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    2.9640    6.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.8643    6.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    4.1195    6.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    4.0802    7.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9283    0.1552    3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -1.1934    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.4340    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.7794    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -4.0558    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -2.9408    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9341   -6.0824   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0527    2.4570   -5.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5845    3.6349   -6.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    4.2963   -6.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    3.5403   -8.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    1.8554   -7.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    3.4617   -8.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.8678   -7.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    1.6228   -9.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    0.9920   -9.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092205442D          

 57 56  0  0  1  0            999 V2000
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   12.8980   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6138   10.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1862   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  6  0  0  0
 44 45  2  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H89NO7/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-47(53)56-43-45(57-48(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)49(55)44(42-51)50-46(52)39-36-33-30-27-18-15-12-9-6-3/h11,14,20,22,26,29,44-45,49,51,55H,4-10,12-13,15-19,21,23-25,27-28,30-43H2,1-3H3,(H,50,52)/b14-11-,22-20-,29-26-/t44-,45-,49+/m0/s1

> <INCHI_KEY>
ZWRWCDYNQPJUJY-MWNPFMMGSA-N

> <FORMULA>
C49H89NO7

> <MOLECULAR_WEIGHT>
804.251

> <EXACT_MASS>
803.66390421

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.65297662613332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4S)-4-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid

> <JCHEM_LOGP>
14.889881693333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.431148010100863

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.733676803580534

> <JCHEM_PKA_STRONGEST_BASIC>
2.710079784356278

> <JCHEM_POLAR_SURFACE_AREA>
125.65

> <JCHEM_REFRACTIVITY>
240.63260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4S)-4-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      22.743  23.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.743  22.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.076  21.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.076  20.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  19.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.744  20.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.077  19.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.077  17.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.744  16.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.410  17.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.076  16.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.411  16.980   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.745  14.670   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.746  15.440   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.079  13.130   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.078  16.980   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      30.745  17.750   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      33.412  17.750   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.412  19.290   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      34.746  20.060   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      34.746  16.980   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      36.079  17.750   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      37.413  16.980   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      36.079  19.290   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.413  20.060   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.747  19.290   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.080  20.060   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.414  19.290   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.748  20.060   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.082  19.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.415  20.060   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.749  19.290   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.083  20.060   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      49.416  19.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   19   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₈₉NO₇

Average Mass

804.2510 Da

Monoisotopic Mass

803.66390 Da

IUPAC Name

N-[(2S,3R,4S)-4-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid

Traditional Name

N-[(2S,3R,4S)-4-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C49H89NO7/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-47(53)56-43-45(57-48(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)49(55)44(42-51)50-46(52)39-36-33-30-27-18-15-12-9-6-3/h11,14,20,22,26,29,44-45,49,51,55H,4-10,12-13,15-19,21,23-25,27-28,30-43H2,1-3H3,(H,50,52)/b14-11-,22-20-,29-26-/t44-,45-,49+/m0/s1

InChI Key

ZWRWCDYNQPJUJY-MWNPFMMGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bathymodiolus thermophilus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:68035 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	14.89	ChemAxon
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	240.63 m³·mol⁻¹	ChemAxon
Polarizability	102.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26335923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54585951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid (NP0278643)

MOL for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

3D MOL for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

3D SDF for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

3D-SDF for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

PDB for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

3D PDB for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

SMILES for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

INCHI for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

Structure for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)

3D Structure for NP0278643 (n-[(2s,3r,4s)-4-[(6z,9z,12z)-hexadeca-6,9,12-trienoyloxy]-5-(hexadecanoyloxy)-1,3-dihydroxypentan-2-yl]dodecanimidic acid)